REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2js0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLNMPAYVK FNYMAEREDE LSLIKGTKVI VMEKCSDGWW RGSYNGQVGW DATA SEQUENCE FPSNYVTEEG D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 1 G C 0.000 174.845 174.900 -0.092 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 2 S N 1.665 117.301 115.700 -0.107 0.000 2.652 2 S HA 0.230 4.612 4.470 -0.146 0.000 0.252 2 S C -1.304 173.228 174.600 -0.114 0.000 1.219 2 S CA 0.643 58.757 58.200 -0.144 0.000 1.151 2 S CB 0.254 63.323 63.200 -0.217 0.000 1.080 2 S HN -0.007 8.248 8.310 -0.091 0.000 0.481 3 L N 4.668 125.837 121.223 -0.091 0.000 2.541 3 L HA 0.152 4.448 4.340 -0.073 0.000 0.266 3 L C -1.407 175.428 176.870 -0.058 0.000 0.966 3 L CA 0.855 55.654 54.840 -0.069 0.000 0.871 3 L CB 2.144 44.170 42.059 -0.054 0.000 1.232 3 L HN 0.030 8.206 8.230 -0.089 0.000 0.408 4 N N 2.375 121.044 118.700 -0.053 0.000 2.714 4 N HA -0.374 4.347 4.740 -0.032 0.000 0.253 4 N C -1.210 174.274 175.510 -0.044 0.000 1.024 4 N CA 1.462 54.489 53.050 -0.039 0.000 0.726 4 N CB -1.307 37.163 38.487 -0.029 0.000 0.908 4 N HN 0.071 8.417 8.380 -0.057 0.000 0.542 5 M N 0.805 120.370 119.600 -0.059 0.000 2.084 5 M HA 0.382 4.821 4.480 -0.067 0.000 0.351 5 M C -2.660 173.596 176.300 -0.074 0.000 1.240 5 M CA -1.965 53.292 55.300 -0.072 0.000 1.083 5 M CB 1.600 34.139 32.600 -0.101 0.000 1.593 5 M HN 0.420 8.576 8.290 -0.063 0.096 0.463 6 P HA 0.335 4.838 4.420 -0.116 -0.153 0.276 6 P C -1.717 175.386 177.300 -0.329 0.000 1.235 6 P CA -0.419 62.574 63.100 -0.179 0.000 0.772 6 P CB 0.210 31.807 31.700 -0.172 0.000 0.871 7 A N 2.362 124.995 122.820 -0.311 0.000 2.381 7 A HA 0.546 4.902 4.320 -0.450 -0.307 0.299 7 A C -1.998 175.416 177.584 -0.283 0.000 1.049 7 A CA -1.119 50.731 52.037 -0.312 0.000 0.715 7 A CB 3.692 22.686 19.000 -0.010 0.000 1.222 7 A HN 0.785 8.815 8.150 -0.200 0.000 0.428 8 Y N 2.324 122.628 120.300 0.008 0.000 2.327 8 Y HA 0.315 4.994 4.550 -0.018 -0.140 0.336 8 Y C 0.152 176.016 175.900 -0.060 0.000 1.035 8 Y CA -2.279 55.807 58.100 -0.024 0.000 1.165 8 Y CB 0.681 39.127 38.460 -0.023 0.000 1.181 8 Y HN 1.055 9.003 8.280 -0.392 0.097 0.494 9 V N 4.775 124.727 119.914 0.064 0.000 2.529 9 V HA -0.221 3.991 4.120 -0.044 -0.119 0.292 9 V C 0.882 176.931 176.094 -0.076 0.000 1.028 9 V CA 1.600 63.884 62.300 -0.027 0.000 1.074 9 V CB -0.803 30.985 31.823 -0.059 0.000 0.958 9 V HN 0.797 8.933 8.190 0.099 0.113 0.481 10 K N 7.493 127.810 120.400 -0.138 0.000 1.991 10 K HA -0.090 3.955 4.320 -0.459 0.000 0.207 10 K C -0.057 176.123 176.600 -0.701 0.000 1.045 10 K CA 2.055 58.065 56.287 -0.462 0.000 0.937 10 K CB 0.733 32.953 32.500 -0.466 0.000 0.720 10 K HN 0.736 8.836 8.250 -0.055 0.117 0.438 11 F N -3.790 116.190 119.950 0.049 0.000 2.603 11 F HA 0.188 4.743 4.527 0.047 0.000 0.317 11 F C -1.583 174.340 175.800 0.205 0.000 1.066 11 F CA -1.758 56.292 58.000 0.084 0.000 0.941 11 F CB 2.647 41.645 39.000 -0.004 0.000 1.291 11 F HN -0.813 7.554 8.300 0.112 0.000 0.472 12 N N 0.197 119.115 118.700 0.362 0.000 2.440 12 N HA -0.202 4.811 4.740 0.174 -0.169 0.265 12 N C -1.100 174.606 175.510 0.326 0.000 1.239 12 N CA 0.628 53.826 53.050 0.247 0.000 0.909 12 N CB -0.145 38.435 38.487 0.155 0.000 1.066 12 N HN 0.021 8.620 8.380 0.365 0.000 0.474 13 Y N 6.890 127.240 120.300 0.084 0.000 2.332 13 Y HA 0.275 4.823 4.550 -0.004 0.000 0.326 13 Y C -2.108 173.771 175.900 -0.036 0.000 0.978 13 Y CA -0.910 57.173 58.100 -0.028 0.000 1.205 13 Y CB 2.807 41.133 38.460 -0.225 0.000 1.131 13 Y HN 0.818 9.103 8.280 0.209 0.120 0.462 14 M N 7.939 127.231 119.600 -0.514 0.000 2.146 14 M HA 0.057 4.391 4.480 -0.244 0.000 0.352 14 M C -0.958 174.939 176.300 -0.671 0.000 1.343 14 M CA -0.862 54.184 55.300 -0.423 0.000 1.115 14 M CB 0.150 32.606 32.600 -0.240 0.000 1.657 14 M HN 0.366 8.404 8.290 -0.420 0.000 0.471 15 A N 4.532 127.150 122.820 -0.336 0.000 2.362 15 A HA -0.056 4.127 4.320 -0.229 0.000 0.276 15 A C -0.655 176.871 177.584 -0.097 0.000 1.153 15 A CA -0.510 51.429 52.037 -0.163 0.000 0.813 15 A CB 0.648 19.675 19.000 0.045 0.000 1.081 15 A HN 0.198 8.234 8.150 -0.190 0.000 0.507 16 E N 5.369 125.531 120.200 -0.064 0.000 2.075 16 E HA -0.092 4.228 4.350 -0.050 0.000 0.190 16 E C 0.231 176.833 176.600 0.003 0.000 0.969 16 E CA 0.806 57.186 56.400 -0.033 0.000 0.815 16 E CB 0.748 30.436 29.700 -0.021 0.000 0.776 16 E HN 0.200 8.896 8.360 -0.037 -0.358 0.457 17 R N -1.930 118.586 120.500 0.028 0.000 2.867 17 R HA 0.220 4.572 4.340 0.020 0.000 0.227 17 R C 1.503 177.835 176.300 0.053 0.000 1.372 17 R CA -0.830 55.288 56.100 0.030 0.000 1.083 17 R CB 0.801 31.111 30.300 0.017 0.000 1.596 17 R HN -0.414 8.153 8.270 0.045 -0.270 0.522 18 E N 0.400 120.630 120.200 0.050 0.000 2.107 18 E HA -0.278 4.108 4.350 0.059 0.000 0.191 18 E C 0.037 176.694 176.600 0.096 0.000 0.982 18 E CA 2.497 58.934 56.400 0.062 0.000 0.809 18 E CB 0.010 29.738 29.700 0.047 0.000 0.756 18 E HN 0.439 8.820 8.360 0.035 0.000 0.459 19 D N -6.062 114.408 120.400 0.116 0.000 2.340 19 D HA 0.012 4.755 4.640 0.172 0.000 0.217 19 D C -0.837 175.632 176.300 0.281 0.000 1.081 19 D CA -0.772 53.346 54.000 0.196 0.000 0.842 19 D CB -0.618 40.321 40.800 0.232 0.000 0.934 19 D HN -0.008 8.414 8.370 0.086 0.000 0.511 20 E N -0.235 120.097 120.200 0.220 0.000 2.277 20 E HA 0.250 4.959 4.350 0.391 -0.124 0.274 20 E C -1.120 175.656 176.600 0.294 0.000 1.022 20 E CA -0.657 55.921 56.400 0.297 0.000 0.853 20 E CB 1.745 31.594 29.700 0.249 0.000 1.086 20 E HN -0.729 7.541 8.360 0.157 0.184 0.397 21 L N 4.350 125.809 121.223 0.395 0.000 2.298 21 L HA 0.360 4.853 4.340 0.256 0.000 0.284 21 L C -1.707 175.346 176.870 0.305 0.000 1.013 21 L CA -1.427 53.610 54.840 0.329 0.000 0.824 21 L CB 1.717 44.005 42.059 0.382 0.000 1.221 21 L HN 0.308 8.851 8.230 0.521 0.000 0.418 22 S N 5.050 120.851 115.700 0.167 0.000 2.549 22 S HA 0.024 4.677 4.470 0.084 -0.133 0.279 22 S C -0.407 174.112 174.600 -0.135 0.000 1.321 22 S CA -0.200 58.032 58.200 0.054 0.000 1.054 22 S CB 0.696 63.910 63.200 0.024 0.000 0.899 22 S HN 0.009 8.421 8.310 0.171 0.000 0.497 23 L N 3.268 124.452 121.223 -0.065 0.000 2.346 23 L HA 0.249 4.270 4.340 -0.531 0.000 0.274 23 L C -1.227 175.552 176.870 -0.152 0.000 1.007 23 L CA -1.059 53.655 54.840 -0.209 0.000 0.818 23 L CB 3.007 45.055 42.059 -0.019 0.000 1.284 23 L HN 0.796 8.964 8.230 0.082 0.111 0.424 24 I N 1.304 121.730 120.570 -0.240 0.000 2.418 24 I HA 0.248 4.521 4.170 -0.015 -0.112 0.287 24 I C -1.110 174.991 176.117 -0.026 0.000 1.008 24 I CA -2.687 58.565 61.300 -0.080 0.000 1.104 24 I CB 1.632 39.604 38.000 -0.046 0.000 1.264 24 I HN 0.186 8.152 8.210 -0.407 0.000 0.438 25 K N 8.704 129.117 120.400 0.021 0.000 2.466 25 K HA -0.494 3.975 4.320 -0.038 -0.172 0.278 25 K C 0.666 177.263 176.600 -0.006 0.000 1.048 25 K CA 1.876 58.160 56.287 -0.004 0.000 1.088 25 K CB -0.241 32.272 32.500 0.021 0.000 0.884 25 K HN 0.626 9.276 8.250 0.056 -0.367 0.478 26 G N 6.364 115.153 108.800 -0.019 0.000 2.278 26 G HA2 -0.308 3.630 3.960 -0.037 0.000 0.210 26 G HA3 -0.308 3.653 3.960 0.000 0.000 0.210 26 G C -0.773 174.145 174.900 0.030 0.000 1.000 26 G CA -0.393 44.702 45.100 -0.008 0.000 0.635 26 G HN 0.345 8.615 8.290 -0.034 0.000 0.495 27 T N -1.635 112.959 114.554 0.067 0.000 2.852 27 T HA 0.173 4.609 4.350 0.144 0.000 0.281 27 T C -1.913 172.899 174.700 0.187 0.000 0.993 27 T CA -1.991 60.201 62.100 0.152 0.000 0.933 27 T CB 2.353 71.384 68.868 0.271 0.000 1.187 27 T HN -0.151 8.043 8.240 0.037 0.068 0.559 28 K N 1.383 121.935 120.400 0.253 0.000 2.464 28 K HA 0.751 5.355 4.320 0.207 -0.160 0.253 28 K C -1.573 175.144 176.600 0.194 0.000 0.933 28 K CA -1.436 54.991 56.287 0.234 0.000 0.801 28 K CB 3.036 35.725 32.500 0.315 0.000 1.271 28 K HN 0.077 8.510 8.250 0.306 0.000 0.430 29 V N -0.060 119.888 119.914 0.057 0.000 2.919 29 V HA 0.595 4.884 4.120 0.159 -0.074 0.316 29 V C -2.268 173.826 176.094 0.000 0.000 1.077 29 V CA -3.481 58.843 62.300 0.039 0.000 0.977 29 V CB 3.551 35.282 31.823 -0.153 0.000 1.039 29 V HN 1.106 9.170 8.190 -0.023 0.113 0.441 30 I N 2.205 122.796 120.570 0.034 0.000 2.306 30 I HA 0.163 4.440 4.170 0.000 -0.107 0.288 30 I C -0.571 175.586 176.117 0.068 0.000 1.036 30 I CA -2.597 58.719 61.300 0.026 0.000 1.221 30 I CB -1.370 36.641 38.000 0.017 0.000 1.385 30 I HN 0.831 8.964 8.210 0.060 0.112 0.472 31 V N 8.601 128.558 119.914 0.071 0.000 2.488 31 V HA -0.043 4.223 4.120 0.243 0.000 0.277 31 V C -0.715 175.368 176.094 -0.019 0.000 1.046 31 V CA 0.676 63.042 62.300 0.110 0.000 0.986 31 V CB -0.701 31.186 31.823 0.108 0.000 0.989 31 V HN 1.133 9.234 8.190 0.027 0.106 0.475 32 M N 7.632 127.206 119.600 -0.044 0.000 2.971 32 M HA 0.190 4.616 4.480 -0.089 0.000 0.238 32 M C -0.035 176.172 176.300 -0.154 0.000 1.582 32 M CA 2.838 58.082 55.300 -0.093 0.000 1.223 32 M CB 2.174 34.729 32.600 -0.074 0.000 1.238 32 M HN 0.291 8.577 8.290 -0.006 0.000 0.568 33 E N 0.267 120.354 120.200 -0.188 0.000 2.166 33 E HA 0.224 4.458 4.350 -0.194 0.000 0.275 33 E C -2.077 174.333 176.600 -0.316 0.000 0.941 33 E CA -1.188 55.076 56.400 -0.227 0.000 0.784 33 E CB 2.061 31.612 29.700 -0.250 0.000 1.115 33 E HN -0.189 8.071 8.360 -0.166 0.000 0.399 34 K N 6.246 126.432 120.400 -0.356 0.000 2.578 34 K HA 0.243 4.217 4.320 -0.577 0.000 0.250 34 K C -0.646 175.876 176.600 -0.130 0.000 0.955 34 K CA -1.201 54.743 56.287 -0.573 0.000 0.825 34 K CB 1.887 33.665 32.500 -1.203 0.000 1.151 34 K HN 0.241 8.333 8.250 -0.264 0.000 0.432 35 C N 3.184 122.592 119.300 0.179 0.000 2.574 35 C HA 0.026 4.571 4.460 0.141 0.000 0.335 35 C C 1.517 176.644 174.990 0.228 0.000 1.493 35 C CA -0.607 58.547 59.018 0.227 0.000 2.217 35 C CB 1.586 29.529 27.740 0.338 0.000 2.056 35 C HN 0.144 8.607 8.230 0.389 0.000 0.607 36 S N -0.228 115.576 115.700 0.174 0.000 2.603 36 S HA -0.055 4.500 4.470 0.141 0.000 0.220 36 S C -0.821 173.867 174.600 0.146 0.000 0.967 36 S CA 1.309 59.594 58.200 0.142 0.000 0.920 36 S CB -0.996 62.261 63.200 0.094 0.000 0.773 36 S HN 0.161 8.566 8.310 0.158 0.000 0.529 37 D N 0.197 120.704 120.400 0.178 0.000 2.723 37 D HA 0.100 4.782 4.640 0.069 0.000 0.247 37 D C -0.088 176.251 176.300 0.064 0.000 1.134 37 D CA -1.097 52.969 54.000 0.110 0.000 1.099 37 D CB 1.092 41.956 40.800 0.107 0.000 1.287 37 D HN -0.746 7.682 8.370 0.231 0.080 0.634 38 G N -4.135 104.597 108.800 -0.114 0.000 2.920 38 G HA2 -0.038 3.684 3.960 -0.397 0.000 0.208 38 G HA3 -0.038 3.649 3.960 -0.455 0.000 0.208 38 G C -0.834 173.776 174.900 -0.482 0.000 1.159 38 G CA -0.348 44.529 45.100 -0.372 0.000 0.784 38 G HN 0.326 8.553 8.290 -0.104 0.000 0.535 39 W N 1.075 122.374 121.300 -0.002 0.000 2.311 39 W HA 0.209 4.869 4.660 -0.001 0.000 0.317 39 W C -1.586 175.153 176.519 0.366 0.000 1.065 39 W CA -0.992 56.427 57.345 0.124 0.000 1.364 39 W CB 0.383 29.916 29.460 0.123 0.000 1.233 39 W HN -0.640 7.794 8.180 0.188 -0.142 0.409 40 W N 2.910 124.202 121.300 -0.013 0.000 2.576 40 W HA 0.319 4.893 4.660 -0.142 0.000 0.360 40 W C -1.087 175.083 176.519 -0.581 0.000 1.109 40 W CA -2.927 54.184 57.345 -0.390 0.000 1.237 40 W CB 2.822 31.809 29.460 -0.788 0.000 1.369 40 W HN 0.870 9.042 8.180 -0.014 0.000 0.609 41 R N -0.004 120.289 120.500 -0.345 0.000 2.451 41 R HA 0.836 5.149 4.340 -0.395 -0.210 0.307 41 R C -1.184 175.092 176.300 -0.039 0.000 0.965 41 R CA -1.200 54.642 56.100 -0.431 0.000 0.865 41 R CB 3.539 33.314 30.300 -0.876 0.000 1.174 41 R HN 1.050 9.054 8.270 -0.250 0.116 0.455 42 G N 3.044 112.025 108.800 0.302 0.000 2.708 42 G HA2 0.652 4.779 3.960 0.179 0.000 0.289 42 G HA3 0.652 4.998 3.960 0.640 -0.002 0.289 42 G C -3.362 171.675 174.900 0.228 0.000 1.416 42 G CA -0.426 44.893 45.100 0.366 0.000 0.829 42 G HN 0.704 9.208 8.290 0.357 0.000 0.480 43 S N -0.733 115.052 115.700 0.142 0.000 2.454 43 S HA 0.543 5.209 4.470 0.133 -0.116 0.306 43 S C -1.736 172.949 174.600 0.142 0.000 1.100 43 S CA -2.103 56.165 58.200 0.114 0.000 1.087 43 S CB 2.278 65.510 63.200 0.054 0.000 1.019 43 S HN 0.601 8.873 8.310 0.120 0.111 0.480 44 Y N 8.994 129.305 120.300 0.018 0.000 2.345 44 Y HA 0.398 4.942 4.550 -0.011 0.000 0.331 44 Y C -1.297 174.612 175.900 0.015 0.000 0.959 44 Y CA -1.970 56.132 58.100 0.004 0.000 1.204 44 Y CB 2.406 40.867 38.460 0.002 0.000 1.135 44 Y HN 0.688 9.106 8.280 0.230 0.000 0.477 45 N N 9.869 128.322 118.700 -0.412 0.000 1.865 45 N HA -0.477 4.159 4.740 -0.174 0.000 0.287 45 N C -0.150 175.197 175.510 -0.273 0.000 1.348 45 N CA 1.865 54.719 53.050 -0.326 0.000 0.968 45 N CB -0.830 37.444 38.487 -0.355 0.000 1.358 45 N HN 0.859 9.030 8.380 -0.349 0.000 0.478 46 G N 1.605 110.337 108.800 -0.114 0.000 3.465 46 G HA2 -0.285 3.649 3.960 -0.044 0.000 0.196 46 G HA3 -0.285 3.643 3.960 -0.055 0.000 0.196 46 G C -1.319 173.587 174.900 0.010 0.000 1.170 46 G CA -0.037 45.033 45.100 -0.050 0.000 0.887 46 G HN 0.305 8.548 8.290 -0.079 0.000 0.444 47 Q N -0.631 119.198 119.800 0.049 0.000 2.501 47 Q HA 0.338 4.711 4.340 0.055 0.000 0.288 47 Q C -2.487 173.574 176.000 0.102 0.000 1.051 47 Q CA -0.559 55.292 55.803 0.080 0.000 0.788 47 Q CB 4.243 33.046 28.738 0.109 0.000 1.469 47 Q HN 0.055 8.356 8.270 0.052 0.000 0.416 48 V N -0.073 119.892 119.914 0.086 0.000 2.960 48 V HA 0.722 5.038 4.120 0.114 -0.128 0.315 48 V C -1.325 174.821 176.094 0.087 0.000 1.087 48 V CA -2.251 60.098 62.300 0.082 0.000 0.982 48 V CB 3.358 35.198 31.823 0.028 0.000 1.039 48 V HN 0.273 8.506 8.190 0.071 0.000 0.437 49 G N 2.525 111.369 108.800 0.074 0.000 2.367 49 G HA2 0.145 4.033 3.960 -0.120 0.000 0.272 49 G HA3 0.145 4.310 3.960 0.158 -0.111 0.272 49 G C -2.847 172.071 174.900 0.030 0.000 1.271 49 G CA 0.515 45.635 45.100 0.032 0.000 0.893 49 G HN 0.334 8.683 8.290 0.097 0.000 0.485 50 W N -0.467 120.945 121.300 0.187 0.000 2.365 50 W HA 0.790 5.763 4.660 0.154 -0.221 0.316 50 W C -0.647 176.130 176.519 0.430 0.000 1.164 50 W CA -0.624 56.847 57.345 0.210 0.000 1.204 50 W CB 1.630 31.087 29.460 -0.005 0.000 1.213 50 W HN 0.485 8.834 8.180 0.463 0.108 0.539 51 F N -2.661 117.627 119.950 0.563 0.000 2.613 51 F HA 0.580 5.227 4.527 0.200 0.000 0.310 51 F C -2.972 172.835 175.800 0.012 0.000 1.085 51 F CA -3.283 54.857 58.000 0.232 0.000 0.945 51 F CB 1.570 40.629 39.000 0.098 0.000 1.298 51 F HN 0.973 9.230 8.300 0.108 0.107 0.455 52 P HA 0.546 4.718 4.420 -0.799 -0.231 0.276 52 P C 0.741 177.863 177.300 -0.297 0.000 1.235 52 P CA -1.113 61.653 63.100 -0.557 0.000 0.772 52 P CB 0.324 31.617 31.700 -0.678 0.000 0.871 53 S N 6.159 121.457 115.700 -0.670 0.000 2.419 53 S HA -0.428 3.384 4.470 -1.098 0.000 0.233 53 S C 1.735 176.050 174.600 -0.475 0.000 1.016 53 S CA 3.350 60.943 58.200 -1.012 0.000 0.974 53 S CB -0.310 61.888 63.200 -1.671 0.000 0.786 53 S HN 0.663 8.402 8.310 -0.774 0.107 0.492 54 N N 0.330 118.872 118.700 -0.263 0.000 2.550 54 N HA -0.163 4.469 4.740 -0.180 0.000 0.186 54 N C 0.085 175.539 175.510 -0.094 0.000 1.110 54 N CA 1.413 54.371 53.050 -0.154 0.000 0.912 54 N CB -0.659 37.740 38.487 -0.148 0.000 0.968 54 N HN 0.381 8.560 8.380 -0.285 0.029 0.448 55 Y N -4.287 115.944 120.300 -0.114 0.000 2.485 55 Y HA 0.036 4.641 4.550 0.091 0.000 0.260 55 Y C -1.478 174.395 175.900 -0.046 0.000 1.173 55 Y CA -0.102 57.986 58.100 -0.019 0.000 1.252 55 Y CB 0.160 38.587 38.460 -0.055 0.000 1.123 55 Y HN -0.495 7.700 8.280 0.175 0.190 0.524 56 V N -5.090 114.862 119.914 0.063 0.000 2.823 56 V HA 0.671 4.915 4.120 0.011 -0.117 0.312 56 V C -0.633 175.487 176.094 0.044 0.000 1.072 56 V CA -2.645 59.685 62.300 0.050 0.000 0.937 56 V CB 3.245 35.158 31.823 0.150 0.000 1.013 56 V HN -0.641 7.489 8.190 0.011 0.066 0.430 57 T N 6.895 121.478 114.554 0.049 0.000 2.781 57 T HA 0.326 4.714 4.350 0.064 0.000 0.305 57 T C 0.287 175.013 174.700 0.043 0.000 1.001 57 T CA -0.403 61.741 62.100 0.072 0.000 0.950 57 T CB 0.349 69.292 68.868 0.124 0.000 0.955 57 T HN 0.828 8.968 8.240 0.041 0.125 0.471 58 E N 6.938 127.196 120.200 0.096 0.000 2.005 58 E HA -0.339 4.031 4.350 0.033 0.000 0.198 58 E C -0.422 176.142 176.600 -0.060 0.000 1.010 58 E CA 3.843 60.273 56.400 0.051 0.000 0.825 58 E CB 0.328 30.109 29.700 0.135 0.000 0.769 58 E HN 0.327 8.772 8.360 0.142 0.000 0.456 59 E N -3.116 117.104 120.200 0.035 0.000 2.647 59 E HA -0.033 4.418 4.350 0.168 0.000 0.387 59 E C -0.655 176.003 176.600 0.097 0.000 0.996 59 E CA -0.160 56.291 56.400 0.086 0.000 0.735 59 E CB -0.199 29.533 29.700 0.054 0.000 1.559 59 E HN -0.253 8.145 8.360 0.065 0.000 0.385 60 G N 7.750 116.618 108.800 0.114 0.000 2.596 60 G HA2 -0.343 3.658 3.960 0.068 0.000 0.258 60 G HA3 -0.343 3.655 3.960 0.063 0.000 0.258 60 G C -1.305 173.630 174.900 0.059 0.000 1.207 60 G CA -0.059 45.085 45.100 0.074 0.000 0.954 60 G HN 0.072 8.460 8.290 0.162 0.000 0.551 61 D N 0.000 120.429 120.400 0.048 0.000 6.856 61 D HA 0.000 4.668 4.640 0.046 0.000 0.175 61 D CA 0.000 54.026 54.000 0.043 0.000 0.868 61 D CB 0.000 40.818 40.800 0.029 0.000 0.688 61 D HN 0.000 8.397 8.370 0.046 0.000 0.683